(2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C52H65N7O7 — CID 175385668

About (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175385668) has the molecular formula C52H65N7O7 and a molecular weight of 900.13 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175385668
• Molecular Formula: C52H65N7O7
• Molecular Weight: 900.13 g/mol
• Exact Mass: 899.49
• IUPAC Name: (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCCC(=O)NCCCCC(NC(=O)C(N)Cc1cnc(C(c2ccccc2)c2ccccc2)[nH]1)C(=O)NC(Cc1ccc(C)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C52H65N7O7/c1-3-4-5-6-13-21-46(61)54-30-15-14-20-43(57-49(62)42(53)33-40-34-55-48(56-40)47(38-16-9-7-10-17-38)39-18-11-8-12-19-39)50(63)58-44(31-36-24-22-35(2)23-25-36)51(64)59-45(52(65)66)32-37-26-28-41(60)29-27-37/h7-12,16-19,22-29,34,42-45,47,60H,3-6,13-15,20-21,30-33,53H2,1-2H3,(H,54,61)(H,55,56)(H,57,62)(H,58,63)(H,59,64)(H,65,66)/t42?,43?,44?,45-/m0/s1
• InChIKey: KASOBZXVUZZCRU-GITNRBEUSA-N
• XLogP: 6.15
• TPSA: 228.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.13
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175385668) is (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCCCCCCC(=O)NCCCCC(NC(=O)C(N)Cc1cnc(C(c2ccccc2)c2ccccc2)[nH]1)C(=O)NC(Cc1ccc(C)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is KASOBZXVUZZCRU-GITNRBEUSA-N. The full InChI is InChI=1S/C52H65N7O7/c1-3-4-5-6-13-21-46(61)54-30-15-14-20-43(57-49(62)42(53)33-40-34-55-48(56-40)47(38-16-9-7-10-17-38)39-18-11-8-12-19-39)50(63)58-44(31-36-24-22-35(2)23-25-36)51(64)59-45(52(65)66)32-37-26-28-41(60)29-27-37/h7-12,16-19,22-29,34,42-45,47,60H,3-6,13-15,20-21,30-33,53H2,1-2H3,(H,54,61)(H,55,56)(H,57,62)(H,58,63)(H,59,64)(H,65,66)/t42?,43?,44?,45-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 900.13 g/mol, XLogP of 6.15, 27 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[2-amino-3-(2-benzhydryl-1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175385668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).